USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 482 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -110:sc= 0.795 USER MOD Single : A 4 TYR OH : rot 30:sc= -1.84! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 167:sc= 0.598 USER MOD Single : A 17 SER OG : rot 151:sc= 1.36 USER MOD Single : A 23 SER OG : rot 8:sc= 1.04 USER MOD Single : A 27 TYR OH : rot 30:sc= 0.311 USER MOD Single : B 102 THR OG1 : rot -140:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= -1.45! USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.031 USER MOD Single : B 112 THR OG1 : rot 180:sc= 0 USER MOD Single : B 115 SER OG : rot -147:sc= 0.452 USER MOD Single : B 117 SER OG : rot 167:sc= 1.22 USER MOD Single : B 123 SER OG : rot 180:sc= -0.205 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.655! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.864 -1.374 4.641 1.00 1.00 N ATOM 2 CA ALA A 1 -10.770 -1.178 3.701 1.00 21.51 C ATOM 3 C ALA A 1 -9.789 -2.315 3.792 1.00 4.14 C ATOM 4 O ALA A 1 -9.298 -2.639 4.872 1.00 33.13 O ATOM 5 CB ALA A 1 -10.060 0.149 3.958 1.00 24.43 C ATOM 0 H1 ALA A 1 -12.532 -0.581 4.566 1.00 1.00 H new ATOM 0 H2 ALA A 1 -12.356 -2.263 4.421 1.00 1.00 H new ATOM 0 H3 ALA A 1 -11.486 -1.418 5.609 1.00 1.00 H new ATOM 0 HA ALA A 1 -11.190 -1.154 2.696 1.00 21.51 H new ATOM 0 HB1 ALA A 1 -9.247 0.271 3.242 1.00 24.43 H new ATOM 0 HB2 ALA A 1 -10.769 0.969 3.845 1.00 24.43 H new ATOM 0 HB3 ALA A 1 -9.656 0.156 4.970 1.00 24.43 H new ATOM 13 N THR A 2 -9.533 -2.940 2.684 1.00 24.34 N ATOM 14 CA THR A 2 -8.517 -3.935 2.597 1.00 12.10 C ATOM 15 C THR A 2 -7.655 -3.567 1.422 1.00 5.22 C ATOM 16 O THR A 2 -8.116 -3.608 0.271 1.00 25.53 O ATOM 17 CB THR A 2 -9.114 -5.329 2.362 1.00 24.52 C ATOM 18 OG1 THR A 2 -10.132 -5.589 3.338 1.00 31.13 O ATOM 19 CG2 THR A 2 -8.039 -6.406 2.465 1.00 61.13 C ATOM 0 H THR A 2 -10.029 -2.770 1.809 1.00 24.34 H new ATOM 0 HA THR A 2 -7.953 -3.972 3.529 1.00 12.10 H new ATOM 0 HB THR A 2 -9.541 -5.352 1.359 1.00 24.52 H new ATOM 0 HG1 THR A 2 -9.820 -6.278 3.961 1.00 31.13 H new ATOM 0 HG21 THR A 2 -8.487 -7.385 2.295 1.00 61.13 H new ATOM 0 HG22 THR A 2 -7.269 -6.224 1.715 1.00 61.13 H new ATOM 0 HG23 THR A 2 -7.592 -6.380 3.459 1.00 61.13 H new ATOM 27 N CYS A 3 -6.445 -3.192 1.689 1.00 12.42 N ATOM 28 CA CYS A 3 -5.551 -2.758 0.656 1.00 2.12 C ATOM 29 C CYS A 3 -4.330 -3.649 0.749 1.00 40.11 C ATOM 30 O CYS A 3 -4.108 -4.260 1.802 1.00 3.14 O ATOM 31 CB CYS A 3 -5.130 -1.288 0.886 1.00 34.11 C ATOM 32 SG CYS A 3 -6.475 -0.043 1.237 1.00 73.31 S ATOM 0 H CYS A 3 -6.046 -3.177 2.628 1.00 12.42 H new ATOM 0 HA CYS A 3 -6.029 -2.821 -0.322 1.00 2.12 H new ATOM 0 HB2 CYS A 3 -4.428 -1.267 1.720 1.00 34.11 H new ATOM 0 HB3 CYS A 3 -4.586 -0.953 0.003 1.00 34.11 H new ATOM 37 N TYR A 4 -3.548 -3.738 -0.300 1.00 12.13 N ATOM 38 CA TYR A 4 -2.377 -4.598 -0.292 1.00 21.13 C ATOM 39 C TYR A 4 -1.320 -4.125 -1.267 1.00 41.22 C ATOM 40 O TYR A 4 -1.641 -3.547 -2.320 1.00 63.14 O ATOM 41 CB TYR A 4 -2.749 -6.088 -0.483 1.00 14.21 C ATOM 42 CG TYR A 4 -3.659 -6.382 -1.656 1.00 41.30 C ATOM 43 CD1 TYR A 4 -5.042 -6.342 -1.503 1.00 3.32 C ATOM 44 CD2 TYR A 4 -3.149 -6.708 -2.901 1.00 63.20 C ATOM 45 CE1 TYR A 4 -5.885 -6.614 -2.552 1.00 42.43 C ATOM 46 CE2 TYR A 4 -3.990 -6.985 -3.956 1.00 40.20 C ATOM 47 CZ TYR A 4 -5.359 -6.934 -3.775 1.00 72.10 C ATOM 48 OH TYR A 4 -6.207 -7.210 -4.834 1.00 64.34 O ATOM 0 H TYR A 4 -3.696 -3.229 -1.171 1.00 12.13 H new ATOM 0 HA TYR A 4 -1.930 -4.523 0.700 1.00 21.13 H new ATOM 0 HB2 TYR A 4 -1.830 -6.662 -0.604 1.00 14.21 H new ATOM 0 HB3 TYR A 4 -3.230 -6.445 0.428 1.00 14.21 H new ATOM 0 HD1 TYR A 4 -5.460 -6.092 -0.539 1.00 3.32 H new ATOM 0 HD2 TYR A 4 -2.080 -6.746 -3.047 1.00 63.20 H new ATOM 0 HE1 TYR A 4 -6.955 -6.576 -2.413 1.00 42.43 H new ATOM 0 HE2 TYR A 4 -3.581 -7.241 -4.922 1.00 40.20 H new ATOM 0 HH TYR A 4 -7.040 -6.705 -4.726 1.00 64.34 H new ATOM 58 N CYS A 5 -0.078 -4.342 -0.895 1.00 55.43 N ATOM 59 CA CYS A 5 1.066 -3.905 -1.660 1.00 73.51 C ATOM 60 C CYS A 5 1.449 -4.973 -2.693 1.00 65.24 C ATOM 61 O CYS A 5 2.056 -5.996 -2.342 1.00 71.24 O ATOM 62 CB CYS A 5 2.257 -3.664 -0.711 1.00 41.22 C ATOM 63 SG CYS A 5 1.894 -2.580 0.702 1.00 11.21 S ATOM 0 H CYS A 5 0.168 -4.836 -0.037 1.00 55.43 H new ATOM 0 HA CYS A 5 0.814 -2.980 -2.178 1.00 73.51 H new ATOM 0 HB2 CYS A 5 2.604 -4.626 -0.334 1.00 41.22 H new ATOM 0 HB3 CYS A 5 3.078 -3.231 -1.283 1.00 41.22 H new ATOM 68 N ARG A 6 1.075 -4.763 -3.948 1.00 31.31 N ATOM 69 CA ARG A 6 1.397 -5.724 -5.000 1.00 24.42 C ATOM 70 C ARG A 6 2.339 -5.182 -6.036 1.00 52.12 C ATOM 71 O ARG A 6 2.254 -4.035 -6.438 1.00 53.20 O ATOM 72 CB ARG A 6 0.154 -6.413 -5.607 1.00 10.55 C ATOM 73 CG ARG A 6 -0.998 -5.512 -6.063 1.00 50.22 C ATOM 74 CD ARG A 6 -0.722 -4.671 -7.316 1.00 61.23 C ATOM 75 NE ARG A 6 -1.917 -3.856 -7.670 1.00 31.02 N ATOM 76 CZ ARG A 6 -2.152 -3.202 -8.841 1.00 75.44 C ATOM 77 NH1 ARG A 6 -1.309 -3.263 -9.834 1.00 44.23 N ATOM 78 NH2 ARG A 6 -3.274 -2.521 -9.005 1.00 41.42 N ATOM 0 H ARG A 6 0.553 -3.945 -4.263 1.00 31.31 H new ATOM 0 HA ARG A 6 1.948 -6.519 -4.497 1.00 24.42 H new ATOM 0 HB2 ARG A 6 0.480 -7.003 -6.464 1.00 10.55 H new ATOM 0 HB3 ARG A 6 -0.237 -7.113 -4.869 1.00 10.55 H new ATOM 0 HG2 ARG A 6 -1.872 -6.136 -6.251 1.00 50.22 H new ATOM 0 HG3 ARG A 6 -1.256 -4.840 -5.245 1.00 50.22 H new ATOM 0 HD2 ARG A 6 0.133 -4.017 -7.142 1.00 61.23 H new ATOM 0 HD3 ARG A 6 -0.460 -5.324 -8.149 1.00 61.23 H new ATOM 0 HE ARG A 6 -2.641 -3.779 -6.955 1.00 31.02 H new ATOM 0 HH11 ARG A 6 -0.452 -3.809 -9.743 1.00 44.23 H new ATOM 0 HH12 ARG A 6 -1.506 -2.765 -10.702 1.00 44.23 H new ATOM 0 HH21 ARG A 6 -3.963 -2.486 -8.254 1.00 41.42 H new ATOM 0 HH22 ARG A 6 -3.450 -2.031 -9.882 1.00 41.42 H new ATOM 92 N THR A 7 3.210 -6.021 -6.476 1.00 14.43 N ATOM 93 CA THR A 7 4.266 -5.652 -7.384 1.00 3.42 C ATOM 94 C THR A 7 3.880 -5.786 -8.848 1.00 10.45 C ATOM 95 O THR A 7 4.664 -5.464 -9.732 1.00 43.43 O ATOM 96 CB THR A 7 5.500 -6.489 -7.074 1.00 24.43 C ATOM 97 OG1 THR A 7 5.118 -7.874 -6.982 1.00 10.30 O ATOM 98 CG2 THR A 7 6.089 -6.051 -5.760 1.00 1.42 C ATOM 0 H THR A 7 3.218 -7.007 -6.216 1.00 14.43 H new ATOM 0 HA THR A 7 4.475 -4.593 -7.231 1.00 3.42 H new ATOM 0 HB THR A 7 6.238 -6.358 -7.865 1.00 24.43 H new ATOM 0 HG1 THR A 7 5.908 -8.419 -6.784 1.00 10.30 H new ATOM 0 HG21 THR A 7 6.972 -6.651 -5.539 1.00 1.42 H new ATOM 0 HG22 THR A 7 6.370 -5.000 -5.820 1.00 1.42 H new ATOM 0 HG23 THR A 7 5.352 -6.185 -4.968 1.00 1.42 H new ATOM 106 N GLY A 8 2.669 -6.202 -9.096 1.00 32.02 N ATOM 107 CA GLY A 8 2.232 -6.398 -10.443 1.00 2.23 C ATOM 108 C GLY A 8 0.881 -5.825 -10.624 1.00 34.44 C ATOM 109 O GLY A 8 0.740 -4.628 -10.737 1.00 73.32 O ATOM 0 H GLY A 8 1.971 -6.410 -8.382 1.00 32.02 H new ATOM 0 HA2 GLY A 8 2.932 -5.927 -11.133 1.00 2.23 H new ATOM 0 HA3 GLY A 8 2.219 -7.462 -10.679 1.00 2.23 H new ATOM 113 N ARG A 9 -0.110 -6.660 -10.589 1.00 54.10 N ATOM 114 CA ARG A 9 -1.485 -6.258 -10.733 1.00 13.11 C ATOM 115 C ARG A 9 -2.306 -6.976 -9.677 1.00 75.25 C ATOM 116 O ARG A 9 -1.754 -7.741 -8.904 1.00 14.33 O ATOM 117 CB ARG A 9 -1.986 -6.586 -12.129 1.00 2.22 C ATOM 118 CG ARG A 9 -1.917 -8.051 -12.477 1.00 43.14 C ATOM 119 CD ARG A 9 -2.321 -8.289 -13.911 1.00 71.24 C ATOM 120 NE ARG A 9 -1.429 -7.581 -14.834 1.00 42.31 N ATOM 121 CZ ARG A 9 -1.384 -7.757 -16.156 1.00 61.25 C ATOM 122 NH1 ARG A 9 -2.164 -8.657 -16.745 1.00 74.45 N ATOM 123 NH2 ARG A 9 -0.539 -7.039 -16.874 1.00 42.44 N ATOM 0 H ARG A 9 0.011 -7.664 -10.457 1.00 54.10 H new ATOM 0 HA ARG A 9 -1.579 -5.181 -10.596 1.00 13.11 H new ATOM 0 HB2 ARG A 9 -3.019 -6.249 -12.222 1.00 2.22 H new ATOM 0 HB3 ARG A 9 -1.401 -6.023 -12.856 1.00 2.22 H new ATOM 0 HG2 ARG A 9 -0.904 -8.419 -12.316 1.00 43.14 H new ATOM 0 HG3 ARG A 9 -2.571 -8.617 -11.813 1.00 43.14 H new ATOM 0 HD2 ARG A 9 -2.299 -9.357 -14.126 1.00 71.24 H new ATOM 0 HD3 ARG A 9 -3.347 -7.955 -14.063 1.00 71.24 H new ATOM 0 HE ARG A 9 -0.789 -6.896 -14.432 1.00 42.31 H new ATOM 0 HH11 ARG A 9 -2.804 -9.221 -16.186 1.00 74.45 H new ATOM 0 HH12 ARG A 9 -2.122 -8.784 -17.756 1.00 74.45 H new ATOM 0 HH21 ARG A 9 0.069 -6.360 -16.417 1.00 42.44 H new ATOM 0 HH22 ARG A 9 -0.495 -7.164 -17.885 1.00 42.44 H new ATOM 137 N CYS A 10 -3.586 -6.723 -9.618 1.00 45.33 N ATOM 138 CA CYS A 10 -4.425 -7.375 -8.631 1.00 44.41 C ATOM 139 C CYS A 10 -5.808 -7.614 -9.173 1.00 23.21 C ATOM 140 O CYS A 10 -6.234 -6.930 -10.126 1.00 13.34 O ATOM 141 CB CYS A 10 -4.495 -6.550 -7.354 1.00 35.20 C ATOM 142 SG CYS A 10 -5.042 -4.848 -7.578 1.00 53.02 S ATOM 0 H CYS A 10 -4.075 -6.075 -10.235 1.00 45.33 H new ATOM 0 HA CYS A 10 -3.977 -8.341 -8.397 1.00 44.41 H new ATOM 0 HB2 CYS A 10 -5.171 -7.044 -6.656 1.00 35.20 H new ATOM 0 HB3 CYS A 10 -3.509 -6.541 -6.890 1.00 35.20 H new ATOM 147 N ALA A 11 -6.520 -8.565 -8.573 1.00 23.02 N ATOM 148 CA ALA A 11 -7.867 -8.892 -8.982 1.00 33.24 C ATOM 149 C ALA A 11 -8.828 -7.806 -8.543 1.00 73.35 C ATOM 150 O ALA A 11 -9.312 -7.801 -7.413 1.00 73.34 O ATOM 151 CB ALA A 11 -8.292 -10.254 -8.446 1.00 20.22 C ATOM 0 H ALA A 11 -6.173 -9.124 -7.793 1.00 23.02 H new ATOM 0 HA ALA A 11 -7.889 -8.950 -10.070 1.00 33.24 H new ATOM 0 HB1 ALA A 11 -9.310 -10.471 -8.771 1.00 20.22 H new ATOM 0 HB2 ALA A 11 -7.618 -11.021 -8.827 1.00 20.22 H new ATOM 0 HB3 ALA A 11 -8.253 -10.245 -7.357 1.00 20.22 H new ATOM 157 N THR A 12 -9.007 -6.862 -9.433 1.00 21.21 N ATOM 158 CA THR A 12 -9.858 -5.692 -9.301 1.00 42.32 C ATOM 159 C THR A 12 -9.355 -4.709 -10.370 1.00 73.22 C ATOM 160 O THR A 12 -10.099 -3.881 -10.900 1.00 64.23 O ATOM 161 CB THR A 12 -9.799 -5.030 -7.856 1.00 4.21 C ATOM 162 OG1 THR A 12 -10.757 -3.976 -7.737 1.00 73.12 O ATOM 163 CG2 THR A 12 -8.417 -4.483 -7.521 1.00 74.11 C ATOM 0 H THR A 12 -8.531 -6.887 -10.335 1.00 21.21 H new ATOM 0 HA THR A 12 -10.904 -5.968 -9.435 1.00 42.32 H new ATOM 0 HB THR A 12 -10.032 -5.825 -7.148 1.00 4.21 H new ATOM 0 HG1 THR A 12 -10.703 -3.585 -6.840 1.00 73.12 H new ATOM 0 HG21 THR A 12 -8.432 -4.042 -6.524 1.00 74.11 H new ATOM 0 HG22 THR A 12 -7.688 -5.293 -7.549 1.00 74.11 H new ATOM 0 HG23 THR A 12 -8.141 -3.721 -8.250 1.00 74.11 H new ATOM 171 N ARG A 13 -8.058 -4.876 -10.701 1.00 45.40 N ATOM 172 CA ARG A 13 -7.362 -4.123 -11.723 1.00 31.45 C ATOM 173 C ARG A 13 -7.309 -2.631 -11.542 1.00 21.23 C ATOM 174 O ARG A 13 -6.325 -2.113 -10.998 1.00 62.21 O ATOM 175 CB ARG A 13 -7.742 -4.529 -13.137 1.00 24.34 C ATOM 176 CG ARG A 13 -6.952 -5.710 -13.685 1.00 33.04 C ATOM 177 CD ARG A 13 -5.457 -5.360 -13.766 1.00 63.21 C ATOM 178 NE ARG A 13 -5.264 -4.066 -14.443 1.00 43.41 N ATOM 179 CZ ARG A 13 -4.159 -3.633 -15.027 1.00 42.13 C ATOM 180 NH1 ARG A 13 -3.101 -4.438 -15.175 1.00 12.14 N ATOM 181 NH2 ARG A 13 -4.133 -2.394 -15.496 1.00 62.23 N ATOM 0 H ARG A 13 -7.462 -5.564 -10.240 1.00 45.40 H new ATOM 0 HA ARG A 13 -6.327 -4.428 -11.568 1.00 31.45 H new ATOM 0 HB2 ARG A 13 -8.803 -4.776 -13.158 1.00 24.34 H new ATOM 0 HB3 ARG A 13 -7.600 -3.674 -13.798 1.00 24.34 H new ATOM 0 HG2 ARG A 13 -7.095 -6.580 -13.044 1.00 33.04 H new ATOM 0 HG3 ARG A 13 -7.324 -5.978 -14.674 1.00 33.04 H new ATOM 0 HD2 ARG A 13 -5.033 -5.319 -12.763 1.00 63.21 H new ATOM 0 HD3 ARG A 13 -4.923 -6.142 -14.306 1.00 63.21 H new ATOM 0 HE ARG A 13 -6.067 -3.438 -14.464 1.00 43.41 H new ATOM 0 HH11 ARG A 13 -3.140 -5.399 -14.836 1.00 12.14 H new ATOM 0 HH12 ARG A 13 -2.255 -4.091 -15.627 1.00 12.14 H new ATOM 0 HH21 ARG A 13 -4.954 -1.796 -15.403 1.00 62.23 H new ATOM 0 HH22 ARG A 13 -3.292 -2.038 -15.950 1.00 62.23 H new ATOM 195 N GLU A 14 -8.335 -1.936 -11.964 1.00 33.20 N ATOM 196 CA GLU A 14 -8.294 -0.502 -11.946 1.00 52.02 C ATOM 197 C GLU A 14 -8.658 0.010 -10.565 1.00 12.45 C ATOM 198 O GLU A 14 -9.799 0.372 -10.279 1.00 73.31 O ATOM 199 CB GLU A 14 -9.175 0.096 -13.038 1.00 51.01 C ATOM 200 CG GLU A 14 -8.910 -0.497 -14.429 1.00 30.51 C ATOM 201 CD GLU A 14 -7.463 -0.386 -14.893 1.00 34.51 C ATOM 202 OE1 GLU A 14 -7.104 0.644 -15.484 1.00 51.21 O ATOM 203 OE2 GLU A 14 -6.679 -1.359 -14.710 1.00 63.34 O ATOM 0 H GLU A 14 -9.201 -2.339 -12.321 1.00 33.20 H new ATOM 0 HA GLU A 14 -7.277 -0.177 -12.165 1.00 52.02 H new ATOM 0 HB2 GLU A 14 -10.221 -0.062 -12.777 1.00 51.01 H new ATOM 0 HB3 GLU A 14 -9.015 1.174 -13.074 1.00 51.01 H new ATOM 0 HG2 GLU A 14 -9.198 -1.548 -14.424 1.00 30.51 H new ATOM 0 HG3 GLU A 14 -9.551 0.005 -15.153 1.00 30.51 H new ATOM 210 N SER A 15 -7.691 -0.063 -9.705 1.00 44.22 N ATOM 211 CA SER A 15 -7.818 0.325 -8.339 1.00 13.34 C ATOM 212 C SER A 15 -6.438 0.721 -7.831 1.00 4.31 C ATOM 213 O SER A 15 -6.182 0.778 -6.625 1.00 14.52 O ATOM 214 CB SER A 15 -8.375 -0.871 -7.543 1.00 24.51 C ATOM 215 OG SER A 15 -8.544 -0.571 -6.171 1.00 74.44 O ATOM 0 H SER A 15 -6.761 -0.406 -9.945 1.00 44.22 H new ATOM 0 HA SER A 15 -8.497 1.170 -8.223 1.00 13.34 H new ATOM 0 HB2 SER A 15 -9.333 -1.173 -7.967 1.00 24.51 H new ATOM 0 HB3 SER A 15 -7.699 -1.720 -7.646 1.00 24.51 H new ATOM 0 HG SER A 15 -9.081 -1.272 -5.747 1.00 74.44 H new ATOM 221 N LEU A 16 -5.548 1.041 -8.757 1.00 33.31 N ATOM 222 CA LEU A 16 -4.217 1.413 -8.375 1.00 41.45 C ATOM 223 C LEU A 16 -4.327 2.837 -7.893 1.00 73.52 C ATOM 224 O LEU A 16 -4.618 3.761 -8.654 1.00 35.41 O ATOM 225 CB LEU A 16 -3.234 1.228 -9.561 1.00 31.25 C ATOM 226 CG LEU A 16 -1.706 1.394 -9.329 1.00 65.51 C ATOM 227 CD1 LEU A 16 -0.990 1.067 -10.612 1.00 64.22 C ATOM 228 CD2 LEU A 16 -1.348 2.811 -8.916 1.00 4.11 C ATOM 0 H LEU A 16 -5.729 1.048 -9.761 1.00 33.31 H new ATOM 0 HA LEU A 16 -3.808 0.784 -7.584 1.00 41.45 H new ATOM 0 HB2 LEU A 16 -3.395 0.228 -9.964 1.00 31.25 H new ATOM 0 HB3 LEU A 16 -3.524 1.936 -10.338 1.00 31.25 H new ATOM 0 HG LEU A 16 -1.406 0.722 -8.524 1.00 65.51 H new ATOM 0 HD11 LEU A 16 0.085 1.178 -10.468 1.00 64.22 H new ATOM 0 HD12 LEU A 16 -1.213 0.040 -10.901 1.00 64.22 H new ATOM 0 HD13 LEU A 16 -1.323 1.746 -11.397 1.00 64.22 H new ATOM 0 HD21 LEU A 16 -0.271 2.885 -8.764 1.00 4.11 H new ATOM 0 HD22 LEU A 16 -1.652 3.506 -9.699 1.00 4.11 H new ATOM 0 HD23 LEU A 16 -1.863 3.061 -7.989 1.00 4.11 H new ATOM 240 N SER A 17 -4.145 2.977 -6.645 1.00 71.11 N ATOM 241 CA SER A 17 -4.420 4.193 -5.944 1.00 21.40 C ATOM 242 C SER A 17 -3.168 4.830 -5.405 1.00 22.45 C ATOM 243 O SER A 17 -3.196 5.950 -4.873 1.00 62.10 O ATOM 244 CB SER A 17 -5.367 3.840 -4.822 1.00 10.43 C ATOM 245 OG SER A 17 -4.860 2.741 -4.087 1.00 14.42 O ATOM 0 H SER A 17 -3.788 2.232 -6.047 1.00 71.11 H new ATOM 0 HA SER A 17 -4.860 4.925 -6.621 1.00 21.40 H new ATOM 0 HB2 SER A 17 -5.499 4.698 -4.163 1.00 10.43 H new ATOM 0 HB3 SER A 17 -6.349 3.595 -5.227 1.00 10.43 H new ATOM 0 HG SER A 17 -5.169 2.798 -3.159 1.00 14.42 H new ATOM 251 N GLY A 18 -2.087 4.127 -5.524 1.00 11.22 N ATOM 252 CA GLY A 18 -0.858 4.613 -5.050 1.00 73.02 C ATOM 253 C GLY A 18 0.239 3.685 -5.392 1.00 60.25 C ATOM 254 O GLY A 18 -0.015 2.529 -5.760 1.00 11.15 O ATOM 0 H GLY A 18 -2.045 3.203 -5.954 1.00 11.22 H new ATOM 0 HA2 GLY A 18 -0.659 5.594 -5.482 1.00 73.02 H new ATOM 0 HA3 GLY A 18 -0.906 4.744 -3.969 1.00 73.02 H new ATOM 258 N VAL A 19 1.439 4.169 -5.306 1.00 61.02 N ATOM 259 CA VAL A 19 2.617 3.377 -5.547 1.00 14.01 C ATOM 260 C VAL A 19 3.692 3.706 -4.558 1.00 33.14 C ATOM 261 O VAL A 19 3.756 4.831 -4.022 1.00 45.11 O ATOM 262 CB VAL A 19 3.206 3.532 -6.981 1.00 54.13 C ATOM 263 CG1 VAL A 19 2.346 2.858 -8.022 1.00 20.12 C ATOM 264 CG2 VAL A 19 3.400 4.995 -7.331 1.00 32.04 C ATOM 0 H VAL A 19 1.637 5.140 -5.063 1.00 61.02 H new ATOM 0 HA VAL A 19 2.287 2.344 -5.437 1.00 14.01 H new ATOM 0 HB VAL A 19 4.177 3.037 -6.981 1.00 54.13 H new ATOM 0 HG11 VAL A 19 2.795 2.991 -9.006 1.00 20.12 H new ATOM 0 HG12 VAL A 19 2.271 1.794 -7.799 1.00 20.12 H new ATOM 0 HG13 VAL A 19 1.350 3.301 -8.014 1.00 20.12 H new ATOM 0 HG21 VAL A 19 3.812 5.077 -8.337 1.00 32.04 H new ATOM 0 HG22 VAL A 19 2.440 5.510 -7.289 1.00 32.04 H new ATOM 0 HG23 VAL A 19 4.087 5.451 -6.619 1.00 32.04 H new ATOM 274 N CYS A 20 4.500 2.745 -4.305 1.00 0.10 N ATOM 275 CA CYS A 20 5.649 2.888 -3.477 1.00 24.31 C ATOM 276 C CYS A 20 6.728 1.991 -3.990 1.00 60.12 C ATOM 277 O CYS A 20 6.560 0.794 -4.075 1.00 4.31 O ATOM 278 CB CYS A 20 5.343 2.617 -1.973 1.00 73.42 C ATOM 279 SG CYS A 20 4.466 1.072 -1.581 1.00 51.30 S ATOM 0 H CYS A 20 4.380 1.804 -4.679 1.00 0.10 H new ATOM 0 HA CYS A 20 5.982 3.925 -3.524 1.00 24.31 H new ATOM 0 HB2 CYS A 20 6.287 2.620 -1.428 1.00 73.42 H new ATOM 0 HB3 CYS A 20 4.752 3.450 -1.591 1.00 73.42 H new ATOM 284 N GLU A 21 7.816 2.556 -4.379 1.00 64.32 N ATOM 285 CA GLU A 21 8.898 1.762 -4.838 1.00 3.20 C ATOM 286 C GLU A 21 9.828 1.586 -3.707 1.00 30.23 C ATOM 287 O GLU A 21 10.266 2.558 -3.076 1.00 41.12 O ATOM 288 CB GLU A 21 9.540 2.366 -6.090 1.00 34.40 C ATOM 289 CG GLU A 21 10.750 1.607 -6.672 1.00 23.11 C ATOM 290 CD GLU A 21 12.074 1.904 -5.980 1.00 11.31 C ATOM 291 OE1 GLU A 21 12.711 2.917 -6.331 1.00 33.11 O ATOM 292 OE2 GLU A 21 12.503 1.146 -5.093 1.00 32.55 O ATOM 0 H GLU A 21 7.980 3.563 -4.388 1.00 64.32 H new ATOM 0 HA GLU A 21 8.559 0.777 -5.160 1.00 3.20 H new ATOM 0 HB2 GLU A 21 8.777 2.438 -6.865 1.00 34.40 H new ATOM 0 HB3 GLU A 21 9.854 3.383 -5.856 1.00 34.40 H new ATOM 0 HG2 GLU A 21 10.555 0.536 -6.611 1.00 23.11 H new ATOM 0 HG3 GLU A 21 10.844 1.854 -7.729 1.00 23.11 H new ATOM 299 N ILE A 22 10.074 0.361 -3.401 1.00 63.31 N ATOM 300 CA ILE A 22 10.821 0.006 -2.253 1.00 42.35 C ATOM 301 C ILE A 22 11.817 -1.066 -2.631 1.00 11.04 C ATOM 302 O ILE A 22 11.450 -2.092 -3.205 1.00 24.30 O ATOM 303 CB ILE A 22 9.880 -0.525 -1.135 1.00 70.23 C ATOM 304 CG1 ILE A 22 8.715 0.474 -0.910 1.00 63.35 C ATOM 305 CG2 ILE A 22 10.671 -0.739 0.152 1.00 64.20 C ATOM 306 CD1 ILE A 22 7.710 0.031 0.092 1.00 53.34 C ATOM 0 H ILE A 22 9.755 -0.435 -3.953 1.00 63.31 H new ATOM 0 HA ILE A 22 11.343 0.886 -1.876 1.00 42.35 H new ATOM 0 HB ILE A 22 9.458 -1.482 -1.440 1.00 70.23 H new ATOM 0 HG12 ILE A 22 9.129 1.431 -0.592 1.00 63.35 H new ATOM 0 HG13 ILE A 22 8.211 0.645 -1.861 1.00 63.35 H new ATOM 0 HG21 ILE A 22 10.005 -1.111 0.931 1.00 64.20 H new ATOM 0 HG22 ILE A 22 11.464 -1.466 -0.025 1.00 64.20 H new ATOM 0 HG23 ILE A 22 11.110 0.206 0.471 1.00 64.20 H new ATOM 0 HD11 ILE A 22 6.932 0.789 0.186 1.00 53.34 H new ATOM 0 HD12 ILE A 22 7.264 -0.909 -0.232 1.00 53.34 H new ATOM 0 HD13 ILE A 22 8.197 -0.111 1.057 1.00 53.34 H new ATOM 318 N SER A 23 13.062 -0.803 -2.327 1.00 4.33 N ATOM 319 CA SER A 23 14.218 -1.683 -2.596 1.00 61.11 C ATOM 320 C SER A 23 14.346 -2.076 -4.087 1.00 20.43 C ATOM 321 O SER A 23 14.876 -3.145 -4.418 1.00 55.24 O ATOM 322 CB SER A 23 14.188 -2.936 -1.671 1.00 33.25 C ATOM 323 OG SER A 23 13.010 -3.732 -1.838 1.00 43.11 O ATOM 0 H SER A 23 13.332 0.065 -1.864 1.00 4.33 H new ATOM 0 HA SER A 23 15.113 -1.107 -2.362 1.00 61.11 H new ATOM 0 HB2 SER A 23 15.065 -3.550 -1.873 1.00 33.25 H new ATOM 0 HB3 SER A 23 14.257 -2.614 -0.632 1.00 33.25 H new ATOM 0 HG SER A 23 12.496 -3.399 -2.603 1.00 43.11 H new ATOM 329 N GLY A 24 13.936 -1.182 -4.977 1.00 51.24 N ATOM 330 CA GLY A 24 14.053 -1.440 -6.396 1.00 53.01 C ATOM 331 C GLY A 24 12.915 -2.282 -6.919 1.00 32.44 C ATOM 332 O GLY A 24 13.019 -2.906 -7.980 1.00 52.43 O ATOM 0 H GLY A 24 13.523 -0.280 -4.739 1.00 51.24 H new ATOM 0 HA2 GLY A 24 14.079 -0.493 -6.935 1.00 53.01 H new ATOM 0 HA3 GLY A 24 14.998 -1.946 -6.595 1.00 53.01 H new ATOM 336 N ARG A 25 11.848 -2.316 -6.175 1.00 33.31 N ATOM 337 CA ARG A 25 10.690 -3.063 -6.518 1.00 44.53 C ATOM 338 C ARG A 25 9.485 -2.127 -6.403 1.00 2.00 C ATOM 339 O ARG A 25 9.369 -1.400 -5.414 1.00 60.30 O ATOM 340 CB ARG A 25 10.586 -4.212 -5.529 1.00 71.12 C ATOM 341 CG ARG A 25 9.521 -5.206 -5.832 1.00 21.21 C ATOM 342 CD ARG A 25 9.498 -6.309 -4.786 1.00 61.25 C ATOM 343 NE ARG A 25 10.759 -7.047 -4.710 1.00 14.34 N ATOM 344 CZ ARG A 25 11.279 -7.557 -3.582 1.00 21.45 C ATOM 345 NH1 ARG A 25 10.682 -7.341 -2.403 1.00 4.11 N ATOM 346 NH2 ARG A 25 12.398 -8.271 -3.636 1.00 53.53 N ATOM 0 H ARG A 25 11.765 -1.810 -5.293 1.00 33.31 H new ATOM 0 HA ARG A 25 10.732 -3.463 -7.531 1.00 44.53 H new ATOM 0 HB2 ARG A 25 11.545 -4.729 -5.493 1.00 71.12 H new ATOM 0 HB3 ARG A 25 10.407 -3.802 -4.535 1.00 71.12 H new ATOM 0 HG2 ARG A 25 8.552 -4.709 -5.864 1.00 21.21 H new ATOM 0 HG3 ARG A 25 9.690 -5.638 -6.818 1.00 21.21 H new ATOM 0 HD2 ARG A 25 9.278 -5.874 -3.811 1.00 61.25 H new ATOM 0 HD3 ARG A 25 8.690 -7.003 -5.015 1.00 61.25 H new ATOM 0 HE ARG A 25 11.280 -7.184 -5.576 1.00 14.34 H new ATOM 0 HH11 ARG A 25 9.827 -6.786 -2.358 1.00 4.11 H new ATOM 0 HH12 ARG A 25 11.082 -7.731 -1.550 1.00 4.11 H new ATOM 0 HH21 ARG A 25 12.859 -8.430 -4.532 1.00 53.53 H new ATOM 0 HH22 ARG A 25 12.796 -8.660 -2.781 1.00 53.53 H new ATOM 360 N LEU A 26 8.602 -2.131 -7.383 1.00 32.05 N ATOM 361 CA LEU A 26 7.497 -1.201 -7.362 1.00 72.42 C ATOM 362 C LEU A 26 6.285 -1.873 -6.720 1.00 13.34 C ATOM 363 O LEU A 26 5.801 -2.906 -7.199 1.00 61.33 O ATOM 364 CB LEU A 26 7.101 -0.781 -8.787 1.00 3.41 C ATOM 365 CG LEU A 26 6.588 0.662 -8.977 1.00 33.11 C ATOM 366 CD1 LEU A 26 5.658 1.115 -7.888 1.00 43.23 C ATOM 367 CD2 LEU A 26 7.721 1.637 -9.225 1.00 1.55 C ATOM 0 H LEU A 26 8.628 -2.756 -8.188 1.00 32.05 H new ATOM 0 HA LEU A 26 7.807 -0.322 -6.797 1.00 72.42 H new ATOM 0 HB2 LEU A 26 7.967 -0.920 -9.434 1.00 3.41 H new ATOM 0 HB3 LEU A 26 6.328 -1.464 -9.139 1.00 3.41 H new ATOM 0 HG LEU A 26 5.979 0.649 -9.881 1.00 33.11 H new ATOM 0 HD11 LEU A 26 5.337 2.138 -8.086 1.00 43.23 H new ATOM 0 HD12 LEU A 26 4.787 0.460 -7.858 1.00 43.23 H new ATOM 0 HD13 LEU A 26 6.174 1.076 -6.929 1.00 43.23 H new ATOM 0 HD21 LEU A 26 7.316 2.641 -9.353 1.00 1.55 H new ATOM 0 HD22 LEU A 26 8.403 1.627 -8.374 1.00 1.55 H new ATOM 0 HD23 LEU A 26 8.261 1.346 -10.126 1.00 1.55 H new ATOM 379 N TYR A 27 5.823 -1.293 -5.659 1.00 51.52 N ATOM 380 CA TYR A 27 4.650 -1.727 -4.968 1.00 61.33 C ATOM 381 C TYR A 27 3.464 -0.829 -5.323 1.00 5.41 C ATOM 382 O TYR A 27 3.499 0.371 -5.111 1.00 54.11 O ATOM 383 CB TYR A 27 4.924 -1.743 -3.455 1.00 72.41 C ATOM 384 CG TYR A 27 5.812 -2.884 -3.006 1.00 12.53 C ATOM 385 CD1 TYR A 27 5.260 -4.116 -2.686 1.00 32.12 C ATOM 386 CD2 TYR A 27 7.193 -2.739 -2.907 1.00 45.43 C ATOM 387 CE1 TYR A 27 6.048 -5.170 -2.281 1.00 21.15 C ATOM 388 CE2 TYR A 27 7.994 -3.796 -2.498 1.00 25.44 C ATOM 389 CZ TYR A 27 7.409 -5.009 -2.185 1.00 34.14 C ATOM 390 OH TYR A 27 8.194 -6.071 -1.790 1.00 72.34 O ATOM 0 H TYR A 27 6.266 -0.478 -5.235 1.00 51.52 H new ATOM 0 HA TYR A 27 4.393 -2.740 -5.277 1.00 61.33 H new ATOM 0 HB2 TYR A 27 5.389 -0.799 -3.170 1.00 72.41 H new ATOM 0 HB3 TYR A 27 3.974 -1.804 -2.924 1.00 72.41 H new ATOM 0 HD1 TYR A 27 4.191 -4.251 -2.756 1.00 32.12 H new ATOM 0 HD2 TYR A 27 7.648 -1.790 -3.152 1.00 45.43 H new ATOM 0 HE1 TYR A 27 5.597 -6.121 -2.039 1.00 21.15 H new ATOM 0 HE2 TYR A 27 9.064 -3.672 -2.425 1.00 25.44 H new ATOM 0 HH TYR A 27 7.773 -6.911 -2.070 1.00 72.34 H new ATOM 400 N ARG A 28 2.457 -1.418 -5.915 1.00 14.51 N ATOM 401 CA ARG A 28 1.234 -0.725 -6.293 1.00 33.45 C ATOM 402 C ARG A 28 0.176 -1.021 -5.294 1.00 53.44 C ATOM 403 O ARG A 28 0.042 -2.166 -4.833 1.00 21.32 O ATOM 404 CB ARG A 28 0.759 -1.195 -7.650 1.00 72.30 C ATOM 405 CG ARG A 28 1.632 -0.780 -8.781 1.00 44.03 C ATOM 406 CD ARG A 28 1.335 -1.588 -10.010 1.00 12.21 C ATOM 407 NE ARG A 28 2.231 -1.258 -11.115 1.00 53.24 N ATOM 408 CZ ARG A 28 3.185 -2.062 -11.578 1.00 63.45 C ATOM 409 NH1 ARG A 28 3.519 -3.143 -10.897 1.00 2.50 N ATOM 410 NH2 ARG A 28 3.851 -1.748 -12.675 1.00 24.53 N ATOM 0 H ARG A 28 2.455 -2.409 -6.156 1.00 14.51 H new ATOM 0 HA ARG A 28 1.436 0.345 -6.331 1.00 33.45 H new ATOM 0 HB2 ARG A 28 0.688 -2.283 -7.641 1.00 72.30 H new ATOM 0 HB3 ARG A 28 -0.247 -0.812 -7.823 1.00 72.30 H new ATOM 0 HG2 ARG A 28 1.482 0.279 -8.992 1.00 44.03 H new ATOM 0 HG3 ARG A 28 2.679 -0.905 -8.503 1.00 44.03 H new ATOM 0 HD2 ARG A 28 1.424 -2.649 -9.776 1.00 12.21 H new ATOM 0 HD3 ARG A 28 0.303 -1.415 -10.316 1.00 12.21 H new ATOM 0 HE ARG A 28 2.118 -0.349 -11.563 1.00 53.24 H new ATOM 0 HH11 ARG A 28 3.046 -3.359 -10.019 1.00 2.50 H new ATOM 0 HH12 ARG A 28 4.250 -3.762 -11.249 1.00 2.50 H new ATOM 0 HH21 ARG A 28 3.635 -0.884 -13.173 1.00 24.53 H new ATOM 0 HH22 ARG A 28 4.581 -2.369 -13.024 1.00 24.53 H new ATOM 424 N LEU A 29 -0.578 -0.036 -4.973 1.00 64.23 N ATOM 425 CA LEU A 29 -1.593 -0.169 -3.997 1.00 55.22 C ATOM 426 C LEU A 29 -2.941 -0.214 -4.654 1.00 10.04 C ATOM 427 O LEU A 29 -3.294 0.667 -5.436 1.00 31.02 O ATOM 428 CB LEU A 29 -1.522 1.008 -3.039 1.00 14.51 C ATOM 429 CG LEU A 29 -0.157 1.229 -2.397 1.00 74.15 C ATOM 430 CD1 LEU A 29 -0.187 2.401 -1.465 1.00 40.35 C ATOM 431 CD2 LEU A 29 0.305 -0.005 -1.671 1.00 74.30 C ATOM 0 H LEU A 29 -0.507 0.895 -5.385 1.00 64.23 H new ATOM 0 HA LEU A 29 -1.444 -1.098 -3.446 1.00 55.22 H new ATOM 0 HB2 LEU A 29 -1.806 1.913 -3.576 1.00 14.51 H new ATOM 0 HB3 LEU A 29 -2.259 0.861 -2.250 1.00 14.51 H new ATOM 0 HG LEU A 29 0.553 1.442 -3.196 1.00 74.15 H new ATOM 0 HD11 LEU A 29 0.799 2.537 -1.020 1.00 40.35 H new ATOM 0 HD12 LEU A 29 -0.463 3.299 -2.018 1.00 40.35 H new ATOM 0 HD13 LEU A 29 -0.919 2.221 -0.677 1.00 40.35 H new ATOM 0 HD21 LEU A 29 1.281 0.181 -1.223 1.00 74.30 H new ATOM 0 HD22 LEU A 29 -0.411 -0.257 -0.889 1.00 74.30 H new ATOM 0 HD23 LEU A 29 0.381 -0.834 -2.374 1.00 74.30 H new ATOM 443 N CYS A 30 -3.658 -1.245 -4.375 1.00 34.33 N ATOM 444 CA CYS A 30 -5.012 -1.390 -4.814 1.00 54.42 C ATOM 445 C CYS A 30 -5.834 -1.831 -3.654 1.00 21.14 C ATOM 446 O CYS A 30 -5.340 -2.581 -2.791 1.00 43.32 O ATOM 447 CB CYS A 30 -5.139 -2.308 -6.026 1.00 22.51 C ATOM 448 SG CYS A 30 -4.402 -3.936 -5.879 1.00 52.42 S ATOM 0 H CYS A 30 -3.317 -2.032 -3.823 1.00 34.33 H new ATOM 0 HA CYS A 30 -5.387 -0.429 -5.166 1.00 54.42 H new ATOM 0 HB2 CYS A 30 -6.198 -2.432 -6.250 1.00 22.51 H new ATOM 0 HB3 CYS A 30 -4.689 -1.806 -6.883 1.00 22.51 H new ATOM 453 N CYS A 31 -7.040 -1.359 -3.572 1.00 53.41 N ATOM 454 CA CYS A 31 -7.799 -1.590 -2.386 1.00 32.33 C ATOM 455 C CYS A 31 -9.259 -1.859 -2.720 1.00 74.42 C ATOM 456 O CYS A 31 -9.715 -1.565 -3.822 1.00 73.12 O ATOM 457 CB CYS A 31 -7.671 -0.351 -1.509 1.00 74.01 C ATOM 458 SG CYS A 31 -8.146 -0.585 0.217 1.00 4.00 S ATOM 0 H CYS A 31 -7.512 -0.821 -4.299 1.00 53.41 H new ATOM 0 HA CYS A 31 -7.421 -2.469 -1.863 1.00 32.33 H new ATOM 0 HB2 CYS A 31 -6.638 -0.006 -1.542 1.00 74.01 H new ATOM 0 HB3 CYS A 31 -8.286 0.442 -1.935 1.00 74.01 H new ATOM 463 N ARG A 32 -9.980 -2.437 -1.782 1.00 11.42 N ATOM 464 CA ARG A 32 -11.401 -2.706 -1.970 1.00 20.44 C ATOM 465 C ARG A 32 -12.224 -1.816 -1.034 1.00 53.12 C ATOM 466 O ARG A 32 -11.784 -1.520 0.106 1.00 52.24 O ATOM 467 CB ARG A 32 -11.720 -4.192 -1.711 1.00 21.53 C ATOM 468 CG ARG A 32 -11.533 -4.640 -0.269 1.00 23.00 C ATOM 469 CD ARG A 32 -11.835 -6.117 -0.106 1.00 55.14 C ATOM 470 NE ARG A 32 -11.778 -6.556 1.293 1.00 20.12 N ATOM 471 CZ ARG A 32 -12.317 -7.683 1.773 1.00 24.44 C ATOM 472 NH1 ARG A 32 -13.067 -8.467 0.991 1.00 23.54 N ATOM 473 NH2 ARG A 32 -12.118 -8.012 3.043 1.00 33.44 N ATOM 0 H ARG A 32 -9.610 -2.732 -0.878 1.00 11.42 H new ATOM 0 HA ARG A 32 -11.663 -2.480 -3.004 1.00 20.44 H new ATOM 0 HB2 ARG A 32 -12.751 -4.385 -2.006 1.00 21.53 H new ATOM 0 HB3 ARG A 32 -11.085 -4.803 -2.352 1.00 21.53 H new ATOM 0 HG2 ARG A 32 -10.509 -4.439 0.046 1.00 23.00 H new ATOM 0 HG3 ARG A 32 -12.187 -4.059 0.382 1.00 23.00 H new ATOM 0 HD2 ARG A 32 -12.826 -6.328 -0.508 1.00 55.14 H new ATOM 0 HD3 ARG A 32 -11.123 -6.696 -0.694 1.00 55.14 H new ATOM 0 HE ARG A 32 -11.288 -5.953 1.954 1.00 20.12 H new ATOM 0 HH11 ARG A 32 -13.233 -8.208 0.018 1.00 23.54 H new ATOM 0 HH12 ARG A 32 -13.473 -9.324 1.367 1.00 23.54 H new ATOM 0 HH21 ARG A 32 -11.558 -7.408 3.645 1.00 33.44 H new ATOM 0 HH22 ARG A 32 -12.525 -8.869 3.418 1.00 33.44 H new TER 487 ARG A 32 ATOM 488 N ALA B 101 -9.699 5.963 -5.599 1.00 72.53 N ATOM 489 CA ALA B 101 -9.166 5.627 -4.303 1.00 32.04 C ATOM 490 C ALA B 101 -7.793 6.241 -4.161 1.00 62.10 C ATOM 491 O ALA B 101 -7.148 6.549 -5.161 1.00 54.10 O ATOM 492 CB ALA B 101 -9.083 4.108 -4.141 1.00 53.15 C ATOM 0 HA ALA B 101 -9.824 6.019 -3.527 1.00 32.04 H new ATOM 0 HB1 ALA B 101 -8.679 3.869 -3.158 1.00 53.15 H new ATOM 0 HB2 ALA B 101 -10.079 3.677 -4.239 1.00 53.15 H new ATOM 0 HB3 ALA B 101 -8.432 3.695 -4.911 1.00 53.15 H new ATOM 498 N THR B 102 -7.368 6.467 -2.957 1.00 21.13 N ATOM 499 CA THR B 102 -6.037 6.929 -2.703 1.00 51.32 C ATOM 500 C THR B 102 -5.527 6.274 -1.449 1.00 1.12 C ATOM 501 O THR B 102 -6.029 6.528 -0.345 1.00 73.23 O ATOM 502 CB THR B 102 -5.965 8.465 -2.585 1.00 21.24 C ATOM 503 OG1 THR B 102 -6.510 9.050 -3.780 1.00 34.51 O ATOM 504 CG2 THR B 102 -4.517 8.928 -2.426 1.00 62.32 C ATOM 0 H THR B 102 -7.935 6.336 -2.119 1.00 21.13 H new ATOM 0 HA THR B 102 -5.408 6.654 -3.550 1.00 51.32 H new ATOM 0 HB THR B 102 -6.534 8.777 -1.709 1.00 21.24 H new ATOM 0 HG1 THR B 102 -5.969 9.824 -4.041 1.00 34.51 H new ATOM 0 HG21 THR B 102 -4.489 10.015 -2.345 1.00 62.32 H new ATOM 0 HG22 THR B 102 -4.090 8.486 -1.526 1.00 62.32 H new ATOM 0 HG23 THR B 102 -3.937 8.614 -3.294 1.00 62.32 H new ATOM 512 N CYS B 103 -4.555 5.430 -1.620 1.00 13.24 N ATOM 513 CA CYS B 103 -3.977 4.687 -0.544 1.00 25.13 C ATOM 514 C CYS B 103 -2.480 4.967 -0.594 1.00 14.34 C ATOM 515 O CYS B 103 -1.962 5.299 -1.671 1.00 21.34 O ATOM 516 CB CYS B 103 -4.222 3.176 -0.767 1.00 71.13 C ATOM 517 SG CYS B 103 -5.953 2.654 -1.225 1.00 34.52 S ATOM 0 H CYS B 103 -4.134 5.236 -2.529 1.00 13.24 H new ATOM 0 HA CYS B 103 -4.410 4.969 0.416 1.00 25.13 H new ATOM 0 HB2 CYS B 103 -3.547 2.836 -1.553 1.00 71.13 H new ATOM 0 HB3 CYS B 103 -3.940 2.649 0.145 1.00 71.13 H new ATOM 522 N TYR B 104 -1.779 4.849 0.514 1.00 21.25 N ATOM 523 CA TYR B 104 -0.355 5.134 0.514 1.00 71.14 C ATOM 524 C TYR B 104 0.413 4.326 1.536 1.00 4.11 C ATOM 525 O TYR B 104 -0.089 4.041 2.634 1.00 13.34 O ATOM 526 CB TYR B 104 -0.039 6.647 0.569 1.00 61.30 C ATOM 527 CG TYR B 104 -0.662 7.431 1.702 1.00 32.50 C ATOM 528 CD1 TYR B 104 -1.938 7.975 1.574 1.00 21.10 C ATOM 529 CD2 TYR B 104 0.029 7.655 2.878 1.00 41.31 C ATOM 530 CE1 TYR B 104 -2.502 8.713 2.589 1.00 44.43 C ATOM 531 CE2 TYR B 104 -0.525 8.395 3.894 1.00 13.11 C ATOM 532 CZ TYR B 104 -1.794 8.922 3.748 1.00 15.14 C ATOM 533 OH TYR B 104 -2.350 9.675 4.771 1.00 2.30 O ATOM 0 H TYR B 104 -2.162 4.562 1.415 1.00 21.25 H new ATOM 0 HA TYR B 104 0.011 4.796 -0.456 1.00 71.14 H new ATOM 0 HB2 TYR B 104 1.043 6.767 0.627 1.00 61.30 H new ATOM 0 HB3 TYR B 104 -0.359 7.096 -0.371 1.00 61.30 H new ATOM 0 HD1 TYR B 104 -2.494 7.815 0.662 1.00 21.10 H new ATOM 0 HD2 TYR B 104 1.019 7.242 3.000 1.00 41.31 H new ATOM 0 HE1 TYR B 104 -3.494 9.125 2.476 1.00 44.43 H new ATOM 0 HE2 TYR B 104 0.030 8.565 4.805 1.00 13.11 H new ATOM 0 HH TYR B 104 -3.325 9.580 4.754 1.00 2.30 H new ATOM 543 N CYS B 105 1.615 3.942 1.147 1.00 15.20 N ATOM 544 CA CYS B 105 2.498 3.114 1.945 1.00 0.01 C ATOM 545 C CYS B 105 3.173 3.962 3.026 1.00 21.20 C ATOM 546 O CYS B 105 4.059 4.774 2.731 1.00 50.13 O ATOM 547 CB CYS B 105 3.566 2.482 1.027 1.00 4.23 C ATOM 548 SG CYS B 105 2.877 1.657 -0.446 1.00 11.34 S ATOM 0 H CYS B 105 2.013 4.204 0.245 1.00 15.20 H new ATOM 0 HA CYS B 105 1.921 2.326 2.428 1.00 0.01 H new ATOM 0 HB2 CYS B 105 4.260 3.258 0.705 1.00 4.23 H new ATOM 0 HB3 CYS B 105 4.142 1.757 1.602 1.00 4.23 H new ATOM 553 N ARG B 106 2.741 3.799 4.263 1.00 22.53 N ATOM 554 CA ARG B 106 3.286 4.557 5.374 1.00 33.24 C ATOM 555 C ARG B 106 3.929 3.687 6.414 1.00 74.24 C ATOM 556 O ARG B 106 3.360 2.722 6.886 1.00 62.02 O ATOM 557 CB ARG B 106 2.271 5.568 5.949 1.00 22.22 C ATOM 558 CG ARG B 106 0.894 5.012 6.269 1.00 45.30 C ATOM 559 CD ARG B 106 0.759 4.431 7.671 1.00 44.53 C ATOM 560 NE ARG B 106 -0.611 3.896 7.888 1.00 54.33 N ATOM 561 CZ ARG B 106 -1.216 3.692 9.089 1.00 2.31 C ATOM 562 NH1 ARG B 106 -0.577 3.890 10.212 1.00 2.34 N ATOM 563 NH2 ARG B 106 -2.458 3.249 9.152 1.00 35.10 N ATOM 0 H ARG B 106 2.007 3.141 4.525 1.00 22.53 H new ATOM 0 HA ARG B 106 4.100 5.159 4.970 1.00 33.24 H new ATOM 0 HB2 ARG B 106 2.690 5.997 6.859 1.00 22.22 H new ATOM 0 HB3 ARG B 106 2.156 6.384 5.236 1.00 22.22 H new ATOM 0 HG2 ARG B 106 0.158 5.806 6.146 1.00 45.30 H new ATOM 0 HG3 ARG B 106 0.651 4.236 5.543 1.00 45.30 H new ATOM 0 HD2 ARG B 106 1.492 3.637 7.813 1.00 44.53 H new ATOM 0 HD3 ARG B 106 0.976 5.201 8.412 1.00 44.53 H new ATOM 0 HE ARG B 106 -1.150 3.659 7.055 1.00 54.33 H new ATOM 0 HH11 ARG B 106 0.394 4.203 10.198 1.00 2.34 H new ATOM 0 HH12 ARG B 106 -1.049 3.731 11.102 1.00 2.34 H new ATOM 0 HH21 ARG B 106 -2.975 3.056 8.294 1.00 35.10 H new ATOM 0 HH22 ARG B 106 -2.901 3.100 10.059 1.00 35.10 H new ATOM 577 N THR B 107 5.093 4.061 6.771 1.00 14.24 N ATOM 578 CA THR B 107 5.939 3.318 7.674 1.00 74.40 C ATOM 579 C THR B 107 5.485 3.412 9.123 1.00 44.41 C ATOM 580 O THR B 107 5.865 2.593 9.957 1.00 21.12 O ATOM 581 CB THR B 107 7.360 3.851 7.552 1.00 31.44 C ATOM 582 OG1 THR B 107 7.328 5.284 7.699 1.00 2.12 O ATOM 583 CG2 THR B 107 7.930 3.506 6.198 1.00 3.35 C ATOM 0 H THR B 107 5.519 4.926 6.440 1.00 14.24 H new ATOM 0 HA THR B 107 5.884 2.266 7.394 1.00 74.40 H new ATOM 0 HB THR B 107 7.984 3.402 8.324 1.00 31.44 H new ATOM 0 HG1 THR B 107 8.238 5.641 7.624 1.00 2.12 H new ATOM 0 HG21 THR B 107 8.946 3.892 6.122 1.00 3.35 H new ATOM 0 HG22 THR B 107 7.943 2.423 6.074 1.00 3.35 H new ATOM 0 HG23 THR B 107 7.313 3.953 5.419 1.00 3.35 H new ATOM 591 N GLY B 108 4.649 4.363 9.414 1.00 44.03 N ATOM 592 CA GLY B 108 4.270 4.570 10.760 1.00 11.30 C ATOM 593 C GLY B 108 2.869 4.959 10.840 1.00 52.24 C ATOM 594 O GLY B 108 1.994 4.116 10.873 1.00 44.01 O ATOM 0 H GLY B 108 4.225 4.998 8.737 1.00 44.03 H new ATOM 0 HA2 GLY B 108 4.434 3.658 11.335 1.00 11.30 H new ATOM 0 HA3 GLY B 108 4.895 5.344 11.205 1.00 11.30 H new ATOM 598 N ARG B 109 2.634 6.213 10.811 1.00 1.35 N ATOM 599 CA ARG B 109 1.302 6.710 10.898 1.00 41.11 C ATOM 600 C ARG B 109 1.002 7.502 9.635 1.00 13.13 C ATOM 601 O ARG B 109 1.867 7.628 8.764 1.00 30.23 O ATOM 602 CB ARG B 109 1.170 7.614 12.125 1.00 4.01 C ATOM 603 CG ARG B 109 2.054 8.848 12.049 1.00 11.12 C ATOM 604 CD ARG B 109 1.987 9.694 13.303 1.00 14.14 C ATOM 605 NE ARG B 109 2.522 8.994 14.479 1.00 35.54 N ATOM 606 CZ ARG B 109 2.843 9.584 15.637 1.00 65.52 C ATOM 607 NH1 ARG B 109 2.670 10.895 15.793 1.00 52.43 N ATOM 608 NH2 ARG B 109 3.340 8.862 16.636 1.00 54.12 N ATOM 0 H ARG B 109 3.353 6.931 10.727 1.00 1.35 H new ATOM 0 HA ARG B 109 0.597 5.884 10.995 1.00 41.11 H new ATOM 0 HB2 ARG B 109 0.130 7.924 12.231 1.00 4.01 H new ATOM 0 HB3 ARG B 109 1.426 7.045 13.019 1.00 4.01 H new ATOM 0 HG2 ARG B 109 3.086 8.541 11.878 1.00 11.12 H new ATOM 0 HG3 ARG B 109 1.755 9.452 11.192 1.00 11.12 H new ATOM 0 HD2 ARG B 109 2.547 10.616 13.146 1.00 14.14 H new ATOM 0 HD3 ARG B 109 0.952 9.978 13.492 1.00 14.14 H new ATOM 0 HE ARG B 109 2.659 7.986 14.408 1.00 35.54 H new ATOM 0 HH11 ARG B 109 2.291 11.454 15.028 1.00 52.43 H new ATOM 0 HH12 ARG B 109 2.916 11.340 16.677 1.00 52.43 H new ATOM 0 HH21 ARG B 109 3.477 7.858 16.521 1.00 54.12 H new ATOM 0 HH22 ARG B 109 3.584 9.312 17.518 1.00 54.12 H new ATOM 622 N CYS B 110 -0.195 7.995 9.518 1.00 61.44 N ATOM 623 CA CYS B 110 -0.555 8.852 8.406 1.00 74.42 C ATOM 624 C CYS B 110 -1.582 9.877 8.831 1.00 64.10 C ATOM 625 O CYS B 110 -2.162 9.750 9.914 1.00 23.13 O ATOM 626 CB CYS B 110 -1.025 8.053 7.189 1.00 75.13 C ATOM 627 SG CYS B 110 -2.394 6.919 7.456 1.00 61.02 S ATOM 0 H CYS B 110 -0.951 7.822 10.180 1.00 61.44 H new ATOM 0 HA CYS B 110 0.345 9.383 8.098 1.00 74.42 H new ATOM 0 HB2 CYS B 110 -1.312 8.757 6.408 1.00 75.13 H new ATOM 0 HB3 CYS B 110 -0.178 7.482 6.807 1.00 75.13 H new ATOM 632 N ALA B 111 -1.805 10.894 8.009 1.00 72.40 N ATOM 633 CA ALA B 111 -2.800 11.916 8.312 1.00 32.45 C ATOM 634 C ALA B 111 -4.210 11.390 8.054 1.00 21.12 C ATOM 635 O ALA B 111 -4.759 11.539 6.962 1.00 0.55 O ATOM 636 CB ALA B 111 -2.532 13.203 7.545 1.00 71.45 C ATOM 0 H ALA B 111 -1.311 11.034 7.128 1.00 72.40 H new ATOM 0 HA ALA B 111 -2.722 12.156 9.372 1.00 32.45 H new ATOM 0 HB1 ALA B 111 -3.293 13.941 7.796 1.00 71.45 H new ATOM 0 HB2 ALA B 111 -1.549 13.589 7.815 1.00 71.45 H new ATOM 0 HB3 ALA B 111 -2.561 13.001 6.474 1.00 71.45 H new ATOM 642 N THR B 112 -4.717 10.711 9.056 1.00 62.21 N ATOM 643 CA THR B 112 -6.028 10.057 9.113 1.00 15.25 C ATOM 644 C THR B 112 -5.889 8.995 10.202 1.00 53.22 C ATOM 645 O THR B 112 -6.859 8.539 10.814 1.00 64.15 O ATOM 646 CB THR B 112 -6.470 9.371 7.747 1.00 51.04 C ATOM 647 OG1 THR B 112 -7.804 8.854 7.855 1.00 5.00 O ATOM 648 CG2 THR B 112 -5.537 8.233 7.337 1.00 50.05 C ATOM 0 H THR B 112 -4.195 10.585 9.923 1.00 62.21 H new ATOM 0 HA THR B 112 -6.800 10.800 9.314 1.00 15.25 H new ATOM 0 HB THR B 112 -6.423 10.146 6.982 1.00 51.04 H new ATOM 0 HG1 THR B 112 -8.063 8.436 7.007 1.00 5.00 H new ATOM 0 HG21 THR B 112 -5.883 7.799 6.399 1.00 50.05 H new ATOM 0 HG22 THR B 112 -4.526 8.620 7.207 1.00 50.05 H new ATOM 0 HG23 THR B 112 -5.535 7.467 8.112 1.00 50.05 H new ATOM 656 N ARG B 113 -4.625 8.645 10.435 1.00 1.01 N ATOM 657 CA ARG B 113 -4.176 7.701 11.416 1.00 75.32 C ATOM 658 C ARG B 113 -4.546 6.274 11.136 1.00 63.15 C ATOM 659 O ARG B 113 -4.047 5.674 10.171 1.00 62.03 O ATOM 660 CB ARG B 113 -4.434 8.117 12.865 1.00 62.22 C ATOM 661 CG ARG B 113 -3.653 9.338 13.303 1.00 31.11 C ATOM 662 CD ARG B 113 -2.141 9.090 13.293 1.00 40.34 C ATOM 663 NE ARG B 113 -1.757 7.991 14.182 1.00 22.20 N ATOM 664 CZ ARG B 113 -0.958 8.099 15.249 1.00 74.21 C ATOM 665 NH1 ARG B 113 -0.569 9.292 15.686 1.00 71.13 N ATOM 666 NH2 ARG B 113 -0.573 7.009 15.898 1.00 22.23 N ATOM 0 H ARG B 113 -3.853 9.046 9.903 1.00 1.01 H new ATOM 0 HA ARG B 113 -3.092 7.731 11.302 1.00 75.32 H new ATOM 0 HB2 ARG B 113 -5.498 8.314 12.992 1.00 62.22 H new ATOM 0 HB3 ARG B 113 -4.184 7.284 13.522 1.00 62.22 H new ATOM 0 HG2 ARG B 113 -3.887 10.173 12.643 1.00 31.11 H new ATOM 0 HG3 ARG B 113 -3.966 9.627 14.306 1.00 31.11 H new ATOM 0 HD2 ARG B 113 -1.818 8.864 12.277 1.00 40.34 H new ATOM 0 HD3 ARG B 113 -1.623 10.000 13.597 1.00 40.34 H new ATOM 0 HE ARG B 113 -2.130 7.066 13.969 1.00 22.20 H new ATOM 0 HH11 ARG B 113 -0.880 10.137 15.207 1.00 71.13 H new ATOM 0 HH12 ARG B 113 0.040 9.363 16.501 1.00 71.13 H new ATOM 0 HH21 ARG B 113 -0.886 6.091 15.583 1.00 22.23 H new ATOM 0 HH22 ARG B 113 0.036 7.089 16.712 1.00 22.23 H new ATOM 680 N GLU B 114 -5.440 5.728 11.908 1.00 34.13 N ATOM 681 CA GLU B 114 -5.708 4.345 11.788 1.00 40.02 C ATOM 682 C GLU B 114 -6.797 3.992 10.857 1.00 50.23 C ATOM 683 O GLU B 114 -7.951 3.798 11.222 1.00 51.30 O ATOM 684 CB GLU B 114 -5.713 3.594 13.099 1.00 5.24 C ATOM 685 CG GLU B 114 -4.321 3.517 13.712 1.00 2.32 C ATOM 686 CD GLU B 114 -3.330 2.791 12.807 1.00 12.14 C ATOM 687 OE1 GLU B 114 -2.715 3.439 11.919 1.00 44.30 O ATOM 688 OE2 GLU B 114 -3.173 1.570 12.963 1.00 25.52 O ATOM 0 H GLU B 114 -5.984 6.221 12.616 1.00 34.13 H new ATOM 0 HA GLU B 114 -4.827 3.959 11.275 1.00 40.02 H new ATOM 0 HB2 GLU B 114 -6.391 4.086 13.797 1.00 5.24 H new ATOM 0 HB3 GLU B 114 -6.096 2.586 12.939 1.00 5.24 H new ATOM 0 HG2 GLU B 114 -3.957 4.525 13.910 1.00 2.32 H new ATOM 0 HG3 GLU B 114 -4.377 3.004 14.672 1.00 2.32 H new ATOM 695 N SER B 115 -6.404 3.988 9.647 1.00 5.03 N ATOM 696 CA SER B 115 -7.160 3.545 8.548 1.00 34.31 C ATOM 697 C SER B 115 -6.282 2.478 7.911 1.00 54.40 C ATOM 698 O SER B 115 -6.159 2.369 6.693 1.00 31.42 O ATOM 699 CB SER B 115 -7.381 4.734 7.598 1.00 43.04 C ATOM 700 OG SER B 115 -8.192 4.378 6.496 1.00 11.52 O ATOM 0 H SER B 115 -5.477 4.319 9.378 1.00 5.03 H new ATOM 0 HA SER B 115 -8.144 3.153 8.806 1.00 34.31 H new ATOM 0 HB2 SER B 115 -7.848 5.554 8.144 1.00 43.04 H new ATOM 0 HB3 SER B 115 -6.418 5.097 7.239 1.00 43.04 H new ATOM 0 HG SER B 115 -7.916 4.890 5.707 1.00 11.52 H new ATOM 706 N LEU B 116 -5.692 1.661 8.781 1.00 45.05 N ATOM 707 CA LEU B 116 -4.749 0.657 8.380 1.00 2.25 C ATOM 708 C LEU B 116 -5.543 -0.491 7.802 1.00 11.35 C ATOM 709 O LEU B 116 -6.359 -1.122 8.478 1.00 12.03 O ATOM 710 CB LEU B 116 -3.879 0.243 9.606 1.00 43.43 C ATOM 711 CG LEU B 116 -2.618 -0.638 9.392 1.00 22.51 C ATOM 712 CD1 LEU B 116 -1.928 -0.854 10.725 1.00 55.24 C ATOM 713 CD2 LEU B 116 -2.959 -1.983 8.789 1.00 33.12 C ATOM 0 H LEU B 116 -5.865 1.689 9.786 1.00 45.05 H new ATOM 0 HA LEU B 116 -4.055 1.019 7.621 1.00 2.25 H new ATOM 0 HB2 LEU B 116 -3.556 1.159 10.100 1.00 43.43 H new ATOM 0 HB3 LEU B 116 -4.530 -0.284 10.304 1.00 43.43 H new ATOM 0 HG LEU B 116 -1.962 -0.115 8.696 1.00 22.51 H new ATOM 0 HD11 LEU B 116 -1.042 -1.472 10.580 1.00 55.24 H new ATOM 0 HD12 LEU B 116 -1.634 0.109 11.143 1.00 55.24 H new ATOM 0 HD13 LEU B 116 -2.611 -1.354 11.411 1.00 55.24 H new ATOM 0 HD21 LEU B 116 -2.047 -2.565 8.657 1.00 33.12 H new ATOM 0 HD22 LEU B 116 -3.638 -2.518 9.453 1.00 33.12 H new ATOM 0 HD23 LEU B 116 -3.439 -1.837 7.821 1.00 33.12 H new ATOM 725 N SER B 117 -5.315 -0.717 6.566 1.00 31.33 N ATOM 726 CA SER B 117 -6.068 -1.650 5.784 1.00 41.32 C ATOM 727 C SER B 117 -5.204 -2.782 5.250 1.00 52.11 C ATOM 728 O SER B 117 -5.707 -3.732 4.630 1.00 31.42 O ATOM 729 CB SER B 117 -6.657 -0.863 4.651 1.00 75.43 C ATOM 730 OG SER B 117 -5.642 -0.099 4.015 1.00 11.14 O ATOM 0 H SER B 117 -4.576 -0.248 6.042 1.00 31.33 H new ATOM 0 HA SER B 117 -6.835 -2.123 6.397 1.00 41.32 H new ATOM 0 HB2 SER B 117 -7.122 -1.537 3.931 1.00 75.43 H new ATOM 0 HB3 SER B 117 -7.441 -0.204 5.023 1.00 75.43 H new ATOM 0 HG SER B 117 -5.978 0.245 3.161 1.00 11.14 H new ATOM 736 N GLY B 118 -3.923 -2.661 5.449 1.00 72.43 N ATOM 737 CA GLY B 118 -3.010 -3.658 5.007 1.00 11.41 C ATOM 738 C GLY B 118 -1.629 -3.325 5.445 1.00 43.41 C ATOM 739 O GLY B 118 -1.371 -2.188 5.862 1.00 24.11 O ATOM 0 H GLY B 118 -3.489 -1.868 5.922 1.00 72.43 H new ATOM 0 HA2 GLY B 118 -3.301 -4.630 5.406 1.00 11.41 H new ATOM 0 HA3 GLY B 118 -3.045 -3.737 3.920 1.00 11.41 H new ATOM 743 N VAL B 119 -0.762 -4.281 5.395 1.00 55.35 N ATOM 744 CA VAL B 119 0.625 -4.087 5.731 1.00 24.01 C ATOM 745 C VAL B 119 1.506 -4.817 4.768 1.00 12.12 C ATOM 746 O VAL B 119 1.114 -5.825 4.183 1.00 73.14 O ATOM 747 CB VAL B 119 1.002 -4.547 7.173 1.00 72.03 C ATOM 748 CG1 VAL B 119 0.428 -3.635 8.236 1.00 73.23 C ATOM 749 CG2 VAL B 119 0.560 -5.976 7.420 1.00 25.10 C ATOM 0 H VAL B 119 -0.992 -5.235 5.117 1.00 55.35 H new ATOM 0 HA VAL B 119 0.780 -3.010 5.676 1.00 24.01 H new ATOM 0 HB VAL B 119 2.088 -4.493 7.244 1.00 72.03 H new ATOM 0 HG11 VAL B 119 0.718 -3.998 9.222 1.00 73.23 H new ATOM 0 HG12 VAL B 119 0.811 -2.624 8.094 1.00 73.23 H new ATOM 0 HG13 VAL B 119 -0.659 -3.625 8.159 1.00 73.23 H new ATOM 0 HG21 VAL B 119 0.835 -6.272 8.432 1.00 25.10 H new ATOM 0 HG22 VAL B 119 -0.521 -6.048 7.302 1.00 25.10 H new ATOM 0 HG23 VAL B 119 1.048 -6.637 6.704 1.00 25.10 H new ATOM 759 N CYS B 120 2.663 -4.310 4.597 1.00 40.12 N ATOM 760 CA CYS B 120 3.662 -4.935 3.802 1.00 14.32 C ATOM 761 C CYS B 120 5.001 -4.705 4.414 1.00 5.03 C ATOM 762 O CYS B 120 5.473 -3.591 4.511 1.00 74.10 O ATOM 763 CB CYS B 120 3.603 -4.519 2.306 1.00 71.01 C ATOM 764 SG CYS B 120 3.499 -2.741 1.952 1.00 64.12 S ATOM 0 H CYS B 120 2.957 -3.426 5.013 1.00 40.12 H new ATOM 0 HA CYS B 120 3.466 -6.007 3.793 1.00 14.32 H new ATOM 0 HB2 CYS B 120 4.490 -4.913 1.809 1.00 71.01 H new ATOM 0 HB3 CYS B 120 2.740 -5.006 1.852 1.00 71.01 H new ATOM 769 N GLU B 121 5.592 -5.747 4.883 1.00 13.55 N ATOM 770 CA GLU B 121 6.863 -5.635 5.489 1.00 31.21 C ATOM 771 C GLU B 121 7.880 -6.007 4.491 1.00 2.13 C ATOM 772 O GLU B 121 7.856 -7.108 3.927 1.00 31.21 O ATOM 773 CB GLU B 121 6.933 -6.438 6.787 1.00 75.22 C ATOM 774 CG GLU B 121 8.276 -6.388 7.532 1.00 32.13 C ATOM 775 CD GLU B 121 9.332 -7.347 7.012 1.00 55.23 C ATOM 776 OE1 GLU B 121 9.339 -8.508 7.436 1.00 61.24 O ATOM 777 OE2 GLU B 121 10.168 -6.959 6.186 1.00 12.01 O ATOM 0 H GLU B 121 5.209 -6.692 4.856 1.00 13.55 H new ATOM 0 HA GLU B 121 7.059 -4.608 5.797 1.00 31.21 H new ATOM 0 HB2 GLU B 121 6.153 -6.077 7.458 1.00 75.22 H new ATOM 0 HB3 GLU B 121 6.703 -7.479 6.561 1.00 75.22 H new ATOM 0 HG2 GLU B 121 8.669 -5.373 7.475 1.00 32.13 H new ATOM 0 HG3 GLU B 121 8.098 -6.603 8.586 1.00 32.13 H new ATOM 784 N ILE B 122 8.747 -5.088 4.243 1.00 74.32 N ATOM 785 CA ILE B 122 9.692 -5.221 3.201 1.00 72.22 C ATOM 786 C ILE B 122 11.062 -4.921 3.750 1.00 32.11 C ATOM 787 O ILE B 122 11.306 -3.834 4.293 1.00 40.03 O ATOM 788 CB ILE B 122 9.370 -4.234 2.053 1.00 4.23 C ATOM 789 CG1 ILE B 122 7.859 -4.278 1.741 1.00 61.02 C ATOM 790 CG2 ILE B 122 10.187 -4.603 0.811 1.00 51.01 C ATOM 791 CD1 ILE B 122 7.438 -3.296 0.735 1.00 11.42 C ATOM 0 H ILE B 122 8.817 -4.215 4.766 1.00 74.32 H new ATOM 0 HA ILE B 122 9.656 -6.237 2.808 1.00 72.22 H new ATOM 0 HB ILE B 122 9.635 -3.221 2.356 1.00 4.23 H new ATOM 0 HG12 ILE B 122 7.597 -5.277 1.393 1.00 61.02 H new ATOM 0 HG13 ILE B 122 7.301 -4.105 2.661 1.00 61.02 H new ATOM 0 HG21 ILE B 122 9.958 -3.906 0.005 1.00 51.01 H new ATOM 0 HG22 ILE B 122 11.250 -4.550 1.046 1.00 51.01 H new ATOM 0 HG23 ILE B 122 9.935 -5.616 0.498 1.00 51.01 H new ATOM 0 HD11 ILE B 122 6.365 -3.385 0.567 1.00 11.42 H new ATOM 0 HD12 ILE B 122 7.668 -2.291 1.089 1.00 11.42 H new ATOM 0 HD13 ILE B 122 7.968 -3.482 -0.199 1.00 11.42 H new ATOM 803 N SER B 123 11.933 -5.887 3.625 1.00 25.40 N ATOM 804 CA SER B 123 13.332 -5.837 4.088 1.00 42.03 C ATOM 805 C SER B 123 13.491 -5.397 5.575 1.00 75.14 C ATOM 806 O SER B 123 14.514 -4.813 5.960 1.00 54.45 O ATOM 807 CB SER B 123 14.187 -4.965 3.128 1.00 2.20 C ATOM 808 OG SER B 123 13.657 -3.653 2.965 1.00 73.12 O ATOM 0 H SER B 123 11.697 -6.775 3.182 1.00 25.40 H new ATOM 0 HA SER B 123 13.707 -6.860 4.060 1.00 42.03 H new ATOM 0 HB2 SER B 123 15.204 -4.897 3.513 1.00 2.20 H new ATOM 0 HB3 SER B 123 14.246 -5.453 2.155 1.00 2.20 H new ATOM 0 HG SER B 123 14.229 -3.143 2.355 1.00 73.12 H new ATOM 814 N GLY B 124 12.519 -5.743 6.404 1.00 74.44 N ATOM 815 CA GLY B 124 12.600 -5.459 7.821 1.00 65.22 C ATOM 816 C GLY B 124 11.799 -4.249 8.234 1.00 35.25 C ATOM 817 O GLY B 124 11.603 -4.007 9.429 1.00 24.22 O ATOM 0 H GLY B 124 11.665 -6.221 6.116 1.00 74.44 H new ATOM 0 HA2 GLY B 124 12.248 -6.327 8.379 1.00 65.22 H new ATOM 0 HA3 GLY B 124 13.644 -5.306 8.095 1.00 65.22 H new ATOM 821 N ARG B 125 11.330 -3.501 7.270 1.00 64.44 N ATOM 822 CA ARG B 125 10.615 -2.281 7.538 1.00 11.40 C ATOM 823 C ARG B 125 9.132 -2.521 7.302 1.00 15.34 C ATOM 824 O ARG B 125 8.761 -3.147 6.303 1.00 43.03 O ATOM 825 CB ARG B 125 11.138 -1.213 6.597 1.00 10.31 C ATOM 826 CG ARG B 125 10.734 0.191 6.947 1.00 22.34 C ATOM 827 CD ARG B 125 11.342 1.164 5.965 1.00 2.14 C ATOM 828 NE ARG B 125 11.162 2.554 6.357 1.00 71.50 N ATOM 829 CZ ARG B 125 11.309 3.597 5.539 1.00 75.32 C ATOM 830 NH1 ARG B 125 11.374 3.415 4.219 1.00 45.15 N ATOM 831 NH2 ARG B 125 11.325 4.821 6.035 1.00 2.22 N ATOM 0 H ARG B 125 11.433 -3.720 6.279 1.00 64.44 H new ATOM 0 HA ARG B 125 10.758 -1.958 8.569 1.00 11.40 H new ATOM 0 HB2 ARG B 125 12.226 -1.268 6.577 1.00 10.31 H new ATOM 0 HB3 ARG B 125 10.789 -1.435 5.589 1.00 10.31 H new ATOM 0 HG2 ARG B 125 9.648 0.279 6.934 1.00 22.34 H new ATOM 0 HG3 ARG B 125 11.061 0.431 7.959 1.00 22.34 H new ATOM 0 HD2 ARG B 125 12.407 0.955 5.867 1.00 2.14 H new ATOM 0 HD3 ARG B 125 10.895 1.008 4.983 1.00 2.14 H new ATOM 0 HE ARG B 125 10.905 2.744 7.326 1.00 71.50 H new ATOM 0 HH11 ARG B 125 11.311 2.474 3.830 1.00 45.15 H new ATOM 0 HH12 ARG B 125 11.486 4.217 3.599 1.00 45.15 H new ATOM 0 HH21 ARG B 125 11.225 4.965 7.040 1.00 2.22 H new ATOM 0 HH22 ARG B 125 11.437 5.622 5.413 1.00 2.22 H new ATOM 845 N LEU B 126 8.284 -2.045 8.197 1.00 64.00 N ATOM 846 CA LEU B 126 6.876 -2.301 8.062 1.00 62.24 C ATOM 847 C LEU B 126 6.217 -1.136 7.336 1.00 34.20 C ATOM 848 O LEU B 126 6.320 0.021 7.760 1.00 35.33 O ATOM 849 CB LEU B 126 6.205 -2.442 9.434 1.00 74.42 C ATOM 850 CG LEU B 126 5.047 -3.455 9.542 1.00 21.25 C ATOM 851 CD1 LEU B 126 4.087 -3.393 8.391 1.00 71.44 C ATOM 852 CD2 LEU B 126 5.547 -4.857 9.817 1.00 11.04 C ATOM 0 H LEU B 126 8.548 -1.489 9.010 1.00 64.00 H new ATOM 0 HA LEU B 126 6.757 -3.230 7.504 1.00 62.24 H new ATOM 0 HB2 LEU B 126 6.970 -2.722 10.159 1.00 74.42 H new ATOM 0 HB3 LEU B 126 5.828 -1.463 9.730 1.00 74.42 H new ATOM 0 HG LEU B 126 4.462 -3.153 10.411 1.00 21.25 H new ATOM 0 HD11 LEU B 126 3.299 -4.133 8.534 1.00 71.44 H new ATOM 0 HD12 LEU B 126 3.645 -2.398 8.339 1.00 71.44 H new ATOM 0 HD13 LEU B 126 4.618 -3.603 7.463 1.00 71.44 H new ATOM 0 HD21 LEU B 126 4.699 -5.539 9.886 1.00 11.04 H new ATOM 0 HD22 LEU B 126 6.203 -5.175 9.007 1.00 11.04 H new ATOM 0 HD23 LEU B 126 6.099 -4.869 10.757 1.00 11.04 H new ATOM 864 N TYR B 127 5.573 -1.439 6.267 1.00 34.31 N ATOM 865 CA TYR B 127 4.816 -0.491 5.520 1.00 20.33 C ATOM 866 C TYR B 127 3.317 -0.732 5.754 1.00 43.23 C ATOM 867 O TYR B 127 2.790 -1.765 5.401 1.00 42.44 O ATOM 868 CB TYR B 127 5.194 -0.601 4.032 1.00 31.44 C ATOM 869 CG TYR B 127 6.608 -0.147 3.736 1.00 63.42 C ATOM 870 CD1 TYR B 127 6.896 1.195 3.526 1.00 22.31 C ATOM 871 CD2 TYR B 127 7.656 -1.059 3.670 1.00 24.43 C ATOM 872 CE1 TYR B 127 8.185 1.616 3.261 1.00 62.04 C ATOM 873 CE2 TYR B 127 8.946 -0.645 3.403 1.00 30.11 C ATOM 874 CZ TYR B 127 9.203 0.693 3.198 1.00 53.22 C ATOM 875 OH TYR B 127 10.495 1.111 2.943 1.00 32.15 O ATOM 0 H TYR B 127 5.555 -2.380 5.873 1.00 34.31 H new ATOM 0 HA TYR B 127 5.042 0.523 5.849 1.00 20.33 H new ATOM 0 HB2 TYR B 127 5.078 -1.636 3.711 1.00 31.44 H new ATOM 0 HB3 TYR B 127 4.498 -0.004 3.443 1.00 31.44 H new ATOM 0 HD1 TYR B 127 6.099 1.922 3.571 1.00 22.31 H new ATOM 0 HD2 TYR B 127 7.458 -2.108 3.830 1.00 24.43 H new ATOM 0 HE1 TYR B 127 8.392 2.664 3.104 1.00 62.04 H new ATOM 0 HE2 TYR B 127 9.749 -1.366 3.355 1.00 30.11 H new ATOM 0 HH TYR B 127 11.094 0.335 2.933 1.00 32.15 H new ATOM 885 N ARG B 128 2.675 0.198 6.414 1.00 64.51 N ATOM 886 CA ARG B 128 1.241 0.141 6.671 1.00 12.41 C ATOM 887 C ARG B 128 0.515 0.838 5.575 1.00 2.15 C ATOM 888 O ARG B 128 0.968 1.869 5.076 1.00 20.21 O ATOM 889 CB ARG B 128 0.890 0.871 7.951 1.00 41.53 C ATOM 890 CG ARG B 128 1.279 0.214 9.221 1.00 42.05 C ATOM 891 CD ARG B 128 1.099 1.184 10.370 1.00 42.40 C ATOM 892 NE ARG B 128 1.427 0.584 11.659 1.00 61.40 N ATOM 893 CZ ARG B 128 2.603 0.696 12.273 1.00 62.23 C ATOM 894 NH1 ARG B 128 3.620 1.294 11.654 1.00 61.43 N ATOM 895 NH2 ARG B 128 2.762 0.189 13.493 1.00 24.43 N ATOM 0 H ARG B 128 3.129 1.028 6.796 1.00 64.51 H new ATOM 0 HA ARG B 128 0.961 -0.910 6.743 1.00 12.41 H new ATOM 0 HB2 ARG B 128 1.357 1.855 7.920 1.00 41.53 H new ATOM 0 HB3 ARG B 128 -0.188 1.030 7.967 1.00 41.53 H new ATOM 0 HG2 ARG B 128 0.670 -0.675 9.384 1.00 42.05 H new ATOM 0 HG3 ARG B 128 2.317 -0.115 9.169 1.00 42.05 H new ATOM 0 HD2 ARG B 128 1.731 2.057 10.207 1.00 42.40 H new ATOM 0 HD3 ARG B 128 0.067 1.535 10.387 1.00 42.40 H new ATOM 0 HE ARG B 128 0.702 0.038 12.124 1.00 61.40 H new ATOM 0 HH11 ARG B 128 3.497 1.665 10.712 1.00 61.43 H new ATOM 0 HH12 ARG B 128 4.522 1.381 12.122 1.00 61.43 H new ATOM 0 HH21 ARG B 128 1.985 -0.283 13.954 1.00 24.43 H new ATOM 0 HH22 ARG B 128 3.661 0.273 13.967 1.00 24.43 H new ATOM 909 N LEU B 129 -0.591 0.323 5.214 1.00 1.11 N ATOM 910 CA LEU B 129 -1.381 0.925 4.212 1.00 4.20 C ATOM 911 C LEU B 129 -2.567 1.585 4.845 1.00 71.03 C ATOM 912 O LEU B 129 -3.277 0.970 5.639 1.00 44.31 O ATOM 913 CB LEU B 129 -1.841 -0.120 3.203 1.00 20.51 C ATOM 914 CG LEU B 129 -0.723 -0.920 2.543 1.00 23.11 C ATOM 915 CD1 LEU B 129 -1.272 -1.899 1.543 1.00 50.24 C ATOM 916 CD2 LEU B 129 0.279 -0.009 1.888 1.00 3.41 C ATOM 0 H LEU B 129 -0.980 -0.535 5.606 1.00 1.11 H new ATOM 0 HA LEU B 129 -0.786 1.673 3.688 1.00 4.20 H new ATOM 0 HB2 LEU B 129 -2.516 -0.814 3.704 1.00 20.51 H new ATOM 0 HB3 LEU B 129 -2.418 0.379 2.424 1.00 20.51 H new ATOM 0 HG LEU B 129 -0.216 -1.482 3.327 1.00 23.11 H new ATOM 0 HD11 LEU B 129 -0.451 -2.454 1.089 1.00 50.24 H new ATOM 0 HD12 LEU B 129 -1.946 -2.593 2.045 1.00 50.24 H new ATOM 0 HD13 LEU B 129 -1.818 -1.360 0.768 1.00 50.24 H new ATOM 0 HD21 LEU B 129 1.065 -0.606 1.425 1.00 3.41 H new ATOM 0 HD22 LEU B 129 -0.218 0.590 1.125 1.00 3.41 H new ATOM 0 HD23 LEU B 129 0.717 0.649 2.638 1.00 3.41 H new ATOM 928 N CYS B 130 -2.740 2.834 4.557 1.00 33.24 N ATOM 929 CA CYS B 130 -3.915 3.551 4.961 1.00 74.05 C ATOM 930 C CYS B 130 -4.500 4.166 3.734 1.00 52.13 C ATOM 931 O CYS B 130 -3.750 4.579 2.827 1.00 43.24 O ATOM 932 CB CYS B 130 -3.629 4.577 6.081 1.00 24.53 C ATOM 933 SG CYS B 130 -2.368 5.799 5.752 1.00 52.34 S ATOM 0 H CYS B 130 -2.068 3.393 4.031 1.00 33.24 H new ATOM 0 HA CYS B 130 -4.638 2.870 5.409 1.00 74.05 H new ATOM 0 HB2 CYS B 130 -4.558 5.100 6.308 1.00 24.53 H new ATOM 0 HB3 CYS B 130 -3.345 4.029 6.979 1.00 24.53 H new ATOM 938 N CYS B 131 -5.796 4.195 3.644 1.00 3.53 N ATOM 939 CA CYS B 131 -6.401 4.625 2.427 1.00 30.14 C ATOM 940 C CYS B 131 -7.636 5.437 2.702 1.00 41.55 C ATOM 941 O CYS B 131 -8.283 5.267 3.744 1.00 73.13 O ATOM 942 CB CYS B 131 -6.746 3.393 1.595 1.00 55.11 C ATOM 943 SG CYS B 131 -7.255 3.742 -0.104 1.00 31.24 S ATOM 0 H CYS B 131 -6.443 3.930 4.387 1.00 3.53 H new ATOM 0 HA CYS B 131 -5.705 5.260 1.878 1.00 30.14 H new ATOM 0 HB2 CYS B 131 -5.878 2.734 1.571 1.00 55.11 H new ATOM 0 HB3 CYS B 131 -7.547 2.848 2.094 1.00 55.11 H new ATOM 948 N ARG B 132 -7.955 6.323 1.795 1.00 73.33 N ATOM 949 CA ARG B 132 -9.121 7.139 1.933 1.00 50.41 C ATOM 950 C ARG B 132 -10.223 6.615 0.978 1.00 14.35 C ATOM 951 O ARG B 132 -10.987 5.725 1.384 1.00 37.92 O ATOM 952 CB ARG B 132 -8.762 8.640 1.697 1.00 75.23 C ATOM 953 CG ARG B 132 -8.251 8.965 0.301 1.00 2.21 C ATOM 954 CD ARG B 132 -7.815 10.401 0.162 1.00 24.33 C ATOM 955 NE ARG B 132 -7.643 10.772 -1.248 1.00 62.33 N ATOM 956 CZ ARG B 132 -6.858 11.757 -1.704 1.00 62.23 C ATOM 957 NH1 ARG B 132 -6.071 12.441 -0.868 1.00 51.04 N ATOM 958 NH2 ARG B 132 -6.841 12.025 -3.001 1.00 2.41 N ATOM 959 OXT ARG B 132 -10.301 7.047 -0.184 1.00 37.92 O ATOM 0 H ARG B 132 -7.415 6.495 0.947 1.00 73.33 H new ATOM 0 HA ARG B 132 -9.514 7.077 2.948 1.00 50.41 H new ATOM 0 HB2 ARG B 132 -9.647 9.245 1.894 1.00 75.23 H new ATOM 0 HB3 ARG B 132 -8.005 8.936 2.423 1.00 75.23 H new ATOM 0 HG2 ARG B 132 -7.413 8.310 0.064 1.00 2.21 H new ATOM 0 HG3 ARG B 132 -9.035 8.755 -0.427 1.00 2.21 H new ATOM 0 HD2 ARG B 132 -8.555 11.054 0.625 1.00 24.33 H new ATOM 0 HD3 ARG B 132 -6.877 10.552 0.697 1.00 24.33 H new ATOM 0 HE ARG B 132 -8.166 10.234 -1.939 1.00 62.33 H new ATOM 0 HH11 ARG B 132 -6.065 12.215 0.127 1.00 51.04 H new ATOM 0 HH12 ARG B 132 -5.477 13.189 -1.225 1.00 51.04 H new ATOM 0 HH21 ARG B 132 -7.422 11.484 -3.641 1.00 2.41 H new ATOM 0 HH22 ARG B 132 -6.247 12.773 -3.360 1.00 2.41 H new TER 973 ARG B 132